DFT simulation on hydrogen storage property over Sc decorated B_(38) fullerene

摘要

In this study, the structural stability and hydrogen adsorption of Sc@B-38 are investigated using density functional theory (DFT). Sc atoms are found to be sufficiently bonded to the B-38 without clustering. In 1Sc@B-38, each Sc atom can bind up to 6H(2) with average adsorption energy of 0.358 eV. 4Sc@B-38 systems could effectively absorb 24H(2), the corresponding gravimetric density of the complexes is 7.57 wt% with an average adsorption energy of 0.224 eV. The results show that Sc decorated B-38 is a kind of potential hydrogen storage material. (C) 2018 Published by Elsevier Ltd on behalf of Hydrogen Energy Publications LLC